CID 480513

((2r)-4,6-dioxabicyclo[3.3.0]oct-2-yloxy)-n-((1s,2r)-3-{(2h-benzo[d]1,3-dioxolan-5-ylsulfonyl) [2,2-dimethyl-4-(2-thienylcarbonylamino)butyl]amino}-2-hydroxy-1-benzylpropyl) carboxamide

Structural Information

Molecular Formula
C35H43N3O10S2
SMILES
CC(C)(CCNC(=O)C1=CC=CS1)CN(C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)O)S(=O)(=O)C5=CC6=C(C=C5)OCO6
InChI
InChI=1S/C35H43N3O10S2/c1-35(2,13-14-36-32(40)31-9-6-16-49-31)21-38(50(42,43)24-10-11-28-29(18-24)47-22-46-28)19-27(39)26(17-23-7-4-3-5-8-23)37-34(41)48-30-20-45-33-25(30)12-15-44-33/h3-11,16,18,25-27,30,33,39H,12-15,17,19-22H2,1-2H3,(H,36,40)(H,37,41)/t25-,26-,27+,30-,33+/m0/s1
InChIKey
XELQXJLAHXCRKU-AVNJQRMVSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[2,2-dimethyl-4-(thiophene-2-carbonylamino)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

729.239 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 730.24628 265.8
[M+Na]+ 752.22822 272.1
[M-H]- 728.23172 271.8
[M+NH4]+ 747.27282 271.7
[M+K]+ 768.20216 281.6
[M+H-H2O]+ 712.23626 255.0
[M+HCOO]- 774.23720 272.3
[M+CH3COO]- 788.25285 278.0
[M+Na-2H]- 750.21367 279.5
[M]+ 729.23845 297.3
[M]- 729.23955 297.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.